Na6Cr2C4SO16

High-Entropy Materials HEA

MP-ID: mp-780528 · Space group: Fd-3 (#203)

Materials Project API

Basic Information

Formula

Na6Cr2C4SO16

MP-ID

mp-780528

Elements

Sites

Density

2.7419

g/cm³

Volume

700.12

Å³

Cell a

9.9670

Cell b

9.9670

Cell c

9.9670

α Angle

60.00

β Angle

60.00

γ Angle

60.00

Space Group

Fd-3

Point Group

m-3

Crystal System

Cubic

Bravais Lattice

Stability

Packing Fraction

0.7405

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
10.87	8.1380	15.9	(1,1,1)
17.80	4.9835	4.8	(2,1,1)
20.90	4.2499	93.1	(2,2,1)
21.84	4.0690	3.3	(2,2,2)
25.27	3.5239	2.5	(2,2,0)
27.58	3.2337	2.0	(3,2,2)
31.08	2.8772	1.8	(3,3,2)
33.02	2.7127	100.0	(3,3,3)
36.05	2.4917	73.7	(4,2,2)
37.76	2.3826	21.9	(4,3,2)
38.31	2.3492	4.7	(4,3,3)
40.47	2.2287	6.6	(4,3,1)
42.03	2.1495	2.9	(4,4,3)
42.54	2.1250	14.7	(4,4,2)
44.53	2.0345	4.8	(4,4,4)
45.98	1.9738	21.7	(5,3,3)
48.32	1.8836	5.2	(5,4,3)
49.68	1.8351	10.2	(5,3,1)
51.89	1.7619	11.4	(4,4,0)
53.19	1.7220	10.5	(5,5,3)
53.62	1.7093	2.2	(5,4,1)
55.30	1.6612	11.6	(6,3,3)
56.54	1.6276	33.7	(6,4,3)
56.95	1.6169	18.7	(6,4,4)

Get direct link

Energy Properties

Formation Energy/atom

-2.05578

eV/atom

Energy/atom

-7.14493

eV/atom

Energy above Hull

0.0160

eV/atom

Uncorrected Energy

-6.6280

eV/atom

Volume/atom

12.07

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

15.9997

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.022850

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.552

Element Family

Metalloid-Nonmetal

Solute Fraction

0.448

Interstitial Fraction

0.138

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2279

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.2085

J/mol·K

Ω Parameter

0.5470

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

52.978%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0127

smaller = more stable mixing

VEC

3.586

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-14.893

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7629

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabwcve aaaecref

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-780528

Reference Citation

The crystal structure and related material properties of Na6Cr2C4SO16 were obtained from the Materials Project database (MP-ID: mp-780528, database version v2026.04.13).

Literature Citation

Horton, M.K., Huck, P., Yang, R.X. et al. Accelerated data-driven materials science with the Materials Project. Nat. Mater. 24, 1522–1532 (2025). https://doi.org/10.1038/s41563-025-02272-0

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_Na6Cr2C4SO16
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.96695434
_cell_length_b   9.96695434
_cell_length_c   9.96695434
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na6Cr2C4SO16
_chemical_formula_sum   'Na12 Cr4 C8 S2 O32'
_cell_volume   700.11987726
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Na  Na0  1  0.28548100  0.28548100  0.71451900  1.0
  Na  Na1  1  0.96451900  0.53548100  0.53548100  1.0
  Na  Na2  1  0.28548100  0.71451900  0.28548100  1.0
  Na  Na3  1  0.71451900  0.28548100  0.71451900  1.0
  Na  Na4  1  0.53548100  0.96451900  0.96451900  1.0
  Na  Na5  1  0.53548100  0.53548100  0.96451900  1.0
  Na  Na6  1  0.71451900  0.28548100  0.28548100  1.0
  Na  Na7  1  0.71451900  0.71451900  0.28548100  1.0
  Na  Na8  1  0.53548100  0.96451900  0.53548100  1.0
  Na  Na9  1  0.96451900  0.53548100  0.96451900  1.0
  Na  Na10  1  0.28548100  0.71451900  0.71451900  1.0
  Na  Na11  1  0.96451900  0.96451900  0.53548100  1.0
  Cr  Cr12  1  0.62500000  0.12500000  0.12500000  1.0
  Cr  Cr13  1  0.12500000  0.12500000  0.12500000  1.0
  Cr  Cr14  1  0.12500000  0.12500000  0.62500000  1.0
  Cr  Cr15  1  0.12500000  0.62500000  0.12500000  1.0
  C  C16  1  0.28685800  0.90438100  0.90438100  1.0
  C  C17  1  0.90438100  0.28685800  0.90438100  1.0
  C  C18  1  0.90438100  0.90438100  0.90438100  1.0
  C  C19  1  0.90438100  0.90438100  0.28685800  1.0
  C  C20  1  0.34561900  0.34561900  0.96314200  1.0
  C  C21  1  0.34561900  0.34561900  0.34561900  1.0
  C  C22  1  0.34561900  0.96314200  0.34561900  1.0
  C  C23  1  0.96314200  0.34561900  0.34561900  1.0
  S  S24  1  0.50000000  0.50000000  0.50000000  1.0
  S  S25  1  0.75000000  0.75000000  0.75000000  1.0
  O  O26  1  0.22779100  0.48665500  0.32397900  1.0
  O  O27  1  0.96157500  0.32397900  0.48665500  1.0
  O  O28  1  0.28842500  0.02220900  0.92602100  1.0
  O  O29  1  0.02220900  0.28842400  0.76334500  1.0
  O  O30  1  0.28842400  0.76334500  0.02220900  1.0
  O  O31  1  0.56140500  0.56140500  0.31578500  1.0
  O  O32  1  0.92602100  0.02220900  0.76334500  1.0
  O  O33  1  0.56140500  0.56140500  0.56140500  1.0
  O  O34  1  0.56140500  0.31578500  0.56140500  1.0
  O  O35  1  0.92602100  0.28842500  0.02220900  1.0
  O  O36  1  0.76334500  0.28842400  0.92602100  1.0
  O  O37  1  0.31578500  0.56140500  0.56140500  1.0
  O  O38  1  0.02220900  0.92602100  0.28842400  1.0
  O  O39  1  0.76334500  0.92602100  0.02220900  1.0
  O  O40  1  0.92602100  0.76334500  0.28842400  1.0
  O  O41  1  0.48665500  0.22779100  0.96157600  1.0
  O  O42  1  0.76334500  0.02220900  0.28842400  1.0
  O  O43  1  0.32397900  0.48665500  0.96157600  1.0
  O  O44  1  0.48665500  0.32397900  0.22779100  1.0
  O  O45  1  0.22779100  0.32397900  0.96157500  1.0
  O  O46  1  0.93421500  0.68859500  0.68859500  1.0
  O  O47  1  0.48665500  0.96157600  0.32397900  1.0
  O  O48  1  0.32397900  0.96157600  0.22779100  1.0
  O  O49  1  0.68859500  0.68859500  0.68859500  1.0
  O  O50  1  0.68859500  0.93421500  0.68859500  1.0
  O  O51  1  0.32397900  0.22779100  0.48665500  1.0
  O  O52  1  0.68859500  0.68859500  0.93421500  1.0
  O  O53  1  0.96157600  0.48665500  0.22779100  1.0
  O  O54  1  0.22779100  0.96157600  0.48665500  1.0
  O  O55  1  0.96157600  0.22779100  0.32397900  1.0
  O  O56  1  0.28842400  0.92602100  0.76334500  1.0
  O  O57  1  0.02220900  0.76334500  0.92602100  1.0

Get direct link